logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC02638147

 MMsINC code: MMs02908066
Type: Neutral
Formula: C21H21ClN2O3S
SMILES:   Clc1cccc(-n2c(C)c(cc2C)C(=O)NS(=O)(=O)c2ccc(cc2)C)c1C
InChI:   InChI=1/C21H21ClN2O3S/c1-13-8-10-17(11-9-13)28(26,27)23-21(25)18-12-14(2)24(16(18)4)20-7-5-6-19(22)15(20)3/h5-12H,1-4H3,(H,23,25)

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=58.9743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.929 g/mol  logS: -5.73451  SlogP: 4.48308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105087  Sterimol/B1: 2.40421  Sterimol/B2: 3.80913  Sterimol/B3: 4.95708
  Sterimol/B4: 7.69254  Sterimol/L: 18.0755 
 
 Surface and Volume Properties
  Accessible surface: 658.69  Positive charged surface: 327.907  Negative charged surface: 330.783  Volume: 379.375
  Hydrophobic surface: 566.142  Hydrophilic surface: 92.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.